N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide

C15H15BrFNOS — CID 102872984

IUPACN-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2ccc(F)cc2s1)N(CCBr)C1CCC1
InChIInChI=1S/C15H15BrFNOS/c16-6-7-18(12-2-1-3-12)15(19)14-8-10-4-5-11(17)9-13(10)20-14/h4-5,8-9,12H,1-3,6-7H2
InChIKeyMBHPEQPHBNNAPN-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.43
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide

N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 102872984) has the molecular formula C15H15BrFNOS and a molecular weight of 356.26 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID102872984
Molecular FormulaC15H15BrFNOS
Molecular Weight356.26 g/mol
Exact Mass355.00
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2ccc(F)cc2s1)N(CCBr)C1CCC1
InChIInChI=1S/C15H15BrFNOS/c16-6-7-18(12-2-1-3-12)15(19)14-8-10-4-5-11(17)9-13(10)20-14/h4-5,8-9,12H,1-3,6-7H2
InChIKeyMBHPEQPHBNNAPN-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-6-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 81104105
N-(2-bromoethyl)-N-cyclobutyl-4-fluorobenzamide
CID 102873060
N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 81104759
N-cyclobutyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 102684944
N,N-diethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 78911895
2-cyclopentyl-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
CID 114969325
5-fluoro-N-piperidin-4-yl-N-propyl-1-benzothiophene-2-carboxamide
CID 119824471
5-bromo-N-(2-bromoethyl)-N-cyclopentylthiophene-2-carboxamide
CID 80659510
N-(2-bromoethyl)-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 80677653
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 107491958
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide (CID 102872984) is N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide is O=C(c1cc2ccc(F)cc2s1)N(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is MBHPEQPHBNNAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS/c16-6-7-18(12-2-1-3-12)15(19)14-8-10-4-5-11(17)9-13(10)20-14/h4-5,8-9,12H,1-3,6-7H2.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide?
N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 356.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 102872984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).